Published April 29, 2026
| Version v1.0
Dataset
Open
DIFQEP
Description
Excited state energies, ORCA output file and optimised ground state geometry of DIFQEP. Full dataset available here: BenchmarkSet1500.csv.
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Additional details
Related works
- Is supplement to
- Journal article: 10.1002/ejoc.200700177 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 3.462 |
| E(S2) SA-CASSCF / eV | 4.149 |
| E(T1) SA-CASSCF / eV | 1.82 |
| E(T2) SA-CASSCF / eV | 4.125 |
| f(S1) SA-CASSCF | 1.213599678 |
| f(S2) SA-CASSCF | 0.000244139 |
| E(S1) SC-NEVPT2 / eV | 2.421 |
| E(S2) SC-NEVPT2 / eV | 3.496 |
| E(T1) SC-NEVPT2 / eV | 1.458 |
| E(T2) SC-NEVPT2 / eV | 3.452 |
| f(S1) SC-NEVPT2 | 0.848596956 |
| f(S2) SC-NEVPT2 | 0.000205719 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | DIFQEP |
| SMILES | COc1cc(C)c(c(C)c1)C1=C2C=CC(C=C2Oc2ccccc12)=C(C#N)C#N |
| InChI | InChI=1S/C25H18N2O2/c1-15-10-19(28-3)11-16(2)24(15)25-20-6-4-5-7-22(20)29-23-12-17(8-9-21(23)25)18(13-26)14-27/h4-12H,1-3H3 |
| Molecular Formula | C25 H18 N2 O2 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=DIFQEP&DatabaseToSearch=Published |
Electronic Structure Methodology
| Property | Value |
|---|---|
| Electronic structure methodology | SA-CASSCF |
| Correlation method | SC-NEVPT2 |
| Active Space | 8,8 |
| Basis Set | Def2-TZVP |
| Excited State Software | ORCA |
| Ground state functional | B3LYP |
| Ground state basis set | 6-31G* |